2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid

C19H19ClO4S — CID 58566454

IUPAC2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid
SMILESCC1(C)Cc2cc(Cl)cc(COc3ccc(SCC(=O)O)cc3)c2O1
InChIInChI=1S/C19H19ClO4S/c1-19(2)9-12-7-14(20)8-13(18(12)24-19)10-23-15-3-5-16(6-4-15)25-11-17(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
InChIKeyUVEMTWTXMASXTE-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.81
Rot. Bonds6

About 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid

2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid (PubChem CID 58566454) has the molecular formula C19H19ClO4S and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid
PubChem CID58566454
Molecular FormulaC19H19ClO4S
Molecular Weight378.88 g/mol
Exact Mass378.07
IUPAC Name2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid
SMILESCC1(C)Cc2cc(Cl)cc(COc3ccc(SCC(=O)O)cc3)c2O1
InChIInChI=1S/C19H19ClO4S/c1-19(2)9-12-7-14(20)8-13(18(12)24-19)10-23-15-3-5-16(6-4-15)25-11-17(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
InChIKeyUVEMTWTXMASXTE-UHFFFAOYSA-N
XLogP4.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid (CID 58566454) is 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid is CC1(C)Cc2cc(Cl)cc(COc3ccc(SCC(=O)O)cc3)c2O1.
What is the InChIKey of 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid?
The InChIKey is UVEMTWTXMASXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4S/c1-19(2)9-12-7-14(20)8-13(18(12)24-19)10-23-15-3-5-16(6-4-15)25-11-17(21)22/h3-8H,9-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid?
2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid has a molecular weight of 378.88 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]sulfanylacetic acid is sourced from PubChem (CID 58566454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).